Information card for entry 2004179

Structure parameters

• Chemical name: 2,4,7-Trimethyl-2,3-dihydro-4H-pyrido[4,3-e]-1,2,4-thiadiazinium 1,1-Dioxide Iodide
• Formula: C9 H14 I N3 O2 S
• Calculated formula: C9 H14 I N3 O2 S
• SMILES: [I-].S1(=O)(=O)N(CN(c2cc[n+](cc12)C)C)C
• Title of publication: 2,4,7-Trimethyl-2,3-dihydro-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazinium 1,1-Dioxide Iodide
• Authors of publication: Dupont, L.; Pirotte, B.; de Tullio, P.; Diouf, O.; Masereel, B.; Delarge, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2412 - 2414
• a: 7.9184 ± 0.001 Å
• b: 8.9446 ± 0.0014 Å
• c: 10.861 ± 0.002 Å
• α: 109.41 ± 0.009°
• β: 107.918 ± 0.006°
• γ: 90.336 ± 0.006°
• Cell volume: 685.31 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections: 0.2008
• Weighted residual factors for significantly intense reflections: 0.1896
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No